[4,5-Dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-33-(3-hydroxy-2-methylbutanoyl)oxy-6-[(3-hydroxy-2-methylbutanoyl)oxymethyl]-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 11-[3-[3-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-4-hydroxy-3-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
| Internal ID | 17023488-7833-4e99-b4b2-5f5d3ed5c571 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [4,5-dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-33-(3-hydroxy-2-methylbutanoyl)oxy-6-[(3-hydroxy-2-methylbutanoyl)oxymethyl]-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 11-[3-[3-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-4-hydroxy-3-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C100H172O45/c1-17-20-32-38-59(131-95-82(69(111)65(107)53(11)125-95)143-98-84(71(113)67(109)61(44-101)133-98)142-97-86(138-91(122)48(6)51(9)103)77(119)80(57(15)129-97)140-93-76(118)74(116)79(56(14)128-93)137-89(120)46(4)19-3)40-34-28-24-22-26-30-36-42-63(105)135-78-55(13)127-94(75(117)73(78)115)141-81-58(16)130-100-88(139-92(123)49(7)52(10)104)87(81)136-64(106)43-37-31-27-23-25-29-35-41-60(39-33-21-18-2)132-96-83(70(112)66(108)54(12)126-96)144-99-85(145-100)72(114)68(110)62(134-99)45-124-90(121)47(5)50(8)102/h46-62,65-88,93-104,107-119H,17-45H2,1-16H3 |
| InChI Key | LRNKFXHLYUYPNY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C100H172O45 |
| Molecular Weight | 2094.40 g/mol |
| Exact Mass | 2094.1204182 g/mol |
| Topological Polar Surface Area (TPSA) | 649.00 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-33-(3-hydroxy-2-methylbutanoyl)oxy-6-[(3-hydroxy-2-methylbutanoyl)oxymethyl]-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 11-[3-[3-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-4-hydroxy-3-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/db07a900-8546-11ee-8a37-b779f5919aef.jpg "2D Structure of [4,5-Dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-33-(3-hydroxy-2-methylbutanoyl)oxy-6-[(3-hydroxy-2-methylbutanoyl)oxymethyl]-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 11-[3-[3-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-4-hydroxy-3-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.60% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 98.05% | 97.79% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.76% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 97.59% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.37% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.62% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.17% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.81% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 95.47% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.79% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.63% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.55% | 96.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.84% | 90.08% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.48% | 98.75% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.94% | 93.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.70% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.53% | 92.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.32% | 83.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.19% | 95.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.84% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.66% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.55% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.54% | 95.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.27% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.17% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.60% | 95.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.42% | 92.88% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.36% | 93.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.94% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.78% | 98.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.57% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.34% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.93% | 97.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.82% | 96.90% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.69% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.42% | 94.73% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.74% | 94.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.71% | 82.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.68% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.89% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.83% | 96.37% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.40% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.27% | 99.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.98% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.27% | 86.33% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.58% | 95.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.11% | 96.25% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.02% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.84% | 91.24% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.71% | 97.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Ipomoea orizabensis |
| PubChem | 56674844 |
| LOTUS | LTS0214243 |
| wikiData | Q105156234 |